1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C21H18FN5OS — CID 982488

IUPAC1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H18FN5OS/c1-14-11-19(15(2)26(14)18-10-6-7-16(22)12-18)20(28)13-29-21-23-24-25-27(21)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3
InChIKeyDZNWREKKWHVCTG-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.18
Rot. Bonds6

About 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 982488) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID982488
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H18FN5OS/c1-14-11-19(15(2)26(14)18-10-6-7-16(22)12-18)20(28)13-29-21-23-24-25-27(21)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3
InChIKeyDZNWREKKWHVCTG-UHFFFAOYSA-N
XLogP4.18
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 982488) is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is DZNWREKKWHVCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-14-11-19(15(2)26(14)18-10-6-7-16(22)12-18)20(28)13-29-21-23-24-25-27(21)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3.
What are the key properties of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 407.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 982488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).